Research workbench
Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor (bpti)
Analyse Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WXV
- Type
- protein
- Length
- 558 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypsin-1; Pancreatic trypsin inhibitor
- EC
- 3.4.21.4
- UniProt
- P07477, P00974
- Ligands
- CA, SO4
- Pockets
- 6 · best druggability 0.51
Structure
x-ray diffraction · 2 distinct chains · 13% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Trypsin-1 (EC 3.4.21.4) | protein | 224 | 11% helix, 35% strand | P07477 |
| C, I | Pancreatic trypsin inhibitor | protein | 55 | 20% helix, 29% strand | P00974 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains C, B, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 218 | 0.51 | 0.76 | 34 | empty |
| 2 | 74 | 0.42 | 0.81 | 21 | empty |
| 3 | 73 | 0.32 | 0.74 | 20 | SO4 |
| 4 | 76 | 0.31 | 0.74 | 21 | empty |
| 5 | 77 | 0.30 | 0.73 | 18 | empty |
Interfaces
3 interfaces between chains.
- B–I · 724 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 719 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 486 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 4WXV · Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- P07477 · AlphaFold monomer V2.0 prediction for trypsin-1 (P07477) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain I against A, TM-score 0.99
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P07477
- Every structure of UniProt P00974
- Elsewhere: RCSB PDB 4WXV · PDBe 4WXV · UniProt P07477 · UniProt P00974
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